GENERAL INFO

Title: 000150054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 O 3 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1835.45909166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8517 0.9351 -1.0305 2.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3127 -111.1162 -116.9749 -12.1139 -7.9612 6.2471

JOB |

Energies

Energy Value Units
SCF Done: -1835.45915852 Eh
Zero-point correction 0.179398 Eh
Thermal correction to Energy 0.198236 Eh
Thermal correction to Enthalpy 0.199180 Eh
Thermal correction to Gibbs Free Energy 0.127769 Eh
Sum of electronic and zero-point Energies -1835.279760 Eh
Sum of electronic and thermal Energies -1835.260923 Eh
Sum of electronic and thermal Enthalpies -1835.259979 Eh
Sum of electronic and thermal Free Energies -1835.331390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1163 0.6315 -1.9286 2.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2563 -114.0981 -117.5411 -5.7138 -11.4792 0.4417

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